carbanide;cobalt;1,1-difluoropropan-2-ol;1-[ethyl(methyl)phosphoryl]oxyethane;methyl (Z)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

C19H36Co2F4NO7P-2 — CID 157424518

About carbanide;cobalt;1,1-difluoropropan-2-ol;1-[ethyl(methyl)phosphoryl]oxyethane;methyl (Z)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

carbanide;cobalt;1,1-difluoropropan-2-ol;1-[ethyl(methyl)phosphoryl]oxyethane;methyl (Z)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (PubChem CID 157424518) has the molecular formula C19H36Co2F4NO7P-2 and a molecular weight of 615.33 g/mol. Its IUPAC name is carbanide;cobalt;1,1-difluoropropan-2-ol;1-[ethyl(methyl)phosphoryl]oxyethane;methyl (Z)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.

Molecular Properties

• Compound Name: carbanide;cobalt;1,1-difluoropropan-2-ol;1-[ethyl(methyl)phosphoryl]oxyethane;methyl (Z)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
• PubChem CID: 157424518
• Molecular Formula: C19H36Co2F4NO7P-2
• Molecular Weight: 615.33 g/mol
• Exact Mass: 615.08
• IUPAC Name: carbanide;cobalt;1,1-difluoropropan-2-ol;1-[ethyl(methyl)phosphoryl]oxyethane;methyl (Z)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
• SMILES: CC(O)C(F)F.COC(=O)/C(=C/C(F)F)NC(=O)OC(C)(C)C.C[CH-]P(C)(=O)OCC.[CH3-].[Co].[Co]
• InChI: InChI=1S/C10H15F2NO4.C5H12O2P.C3H6F2O.CH3.2Co/c1-10(2,3)17-9(15)13-6(5-7(11)12)8(14)16-4;1-4-7-8(3,6)5-2;1-2(6)3(4)5;;;/h5,7H,1-4H3,(H,13,15);5H,4H2,1-3H3;2-3,6H,1H3;1H3;;/q;-1;;-1;;/b6-5-
• InChIKey: XGTWCURUCUJBHC-DWIHEUEHSA-N
• XLogP: 5.02
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.33
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;cobalt;1,1-difluoropropan-2-ol;1-[ethyl(methyl)phosphoryl]oxyethane;methyl (Z)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?

The IUPAC name of carbanide;cobalt;1,1-difluoropropan-2-ol;1-[ethyl(methyl)phosphoryl]oxyethane;methyl (Z)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (CID 157424518) is carbanide;cobalt;1,1-difluoropropan-2-ol;1-[ethyl(methyl)phosphoryl]oxyethane;methyl (Z)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.

What is the SMILES notation for carbanide;cobalt;1,1-difluoropropan-2-ol;1-[ethyl(methyl)phosphoryl]oxyethane;methyl (Z)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?

The canonical SMILES for carbanide;cobalt;1,1-difluoropropan-2-ol;1-[ethyl(methyl)phosphoryl]oxyethane;methyl (Z)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is CC(O)C(F)F.COC(=O)/C(=C/C(F)F)NC(=O)OC(C)(C)C.C[CH-]P(C)(=O)OCC.[CH3-].[Co].[Co].

What is the InChIKey of carbanide;cobalt;1,1-difluoropropan-2-ol;1-[ethyl(methyl)phosphoryl]oxyethane;methyl (Z)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?

The InChIKey is XGTWCURUCUJBHC-DWIHEUEHSA-N. The full InChI is InChI=1S/C10H15F2NO4.C5H12O2P.C3H6F2O.CH3.2Co/c1-10(2,3)17-9(15)13-6(5-7(11)12)8(14)16-4;1-4-7-8(3,6)5-2;1-2(6)3(4)5;;;/h5,7H,1-4H3,(H,13,15);5H,4H2,1-3H3;2-3,6H,1H3;1H3;;/q;-1;;-1;;/b6-5-;;;;;.

What are the key properties of carbanide;cobalt;1,1-difluoropropan-2-ol;1-[ethyl(methyl)phosphoryl]oxyethane;methyl (Z)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?

carbanide;cobalt;1,1-difluoropropan-2-ol;1-[ethyl(methyl)phosphoryl]oxyethane;methyl (Z)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate has a molecular weight of 615.33 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;cobalt;1,1-difluoropropan-2-ol;1-[ethyl(methyl)phosphoryl]oxyethane;methyl (Z)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is sourced from PubChem (CID 157424518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).